============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 11 1.000 11.009 -2.272 -3.960 -99.200 -91.000 PHE 24 1.000 26.105 5.518 -0.657 -99.200 -91.000 TYR 32 0.840 16.050 4.453 -0.576 -99.200 -91.000 TYR 38 0.840 4.748 1.375 -2.684 -99.200 -91.000 HIS 42 0.900 3.761 -5.934 9.723 -99.200 -91.000 TRP 55 1.040 22.535 -0.533 -2.559 -99.200 -91.000 TRP6 55 1.020 23.665 0.137 -0.603 -99.200 -91.000 TYR 57 0.840 16.135 -3.810 -0.726 -99.200 -91.000 PHE 60 1.000 11.229 -0.909 1.261 -99.200 -91.000 TYR 63 0.840 0.468 1.150 -3.964 -99.200 -91.000 HIS 68 0.900 -11.463 2.581 -8.391 -99.200 -91.000 PHE 85 1.000 -3.943 -6.469 2.825 -99.200 -91.000 PHE 91 1.000 -20.178 0.795 0.443 -99.200 -91.000 PHE 97 1.000 -33.771 5.875 -1.985 -99.200 -91.000 PHE 98 1.000 -33.284 -0.654 5.064 -99.200 -91.000 TRP 116 1.040 -13.363 -4.694 -3.135 -99.200 -91.000 TRP6 116 1.020 -13.637 -3.781 -0.978 -99.200 -91.000 HIS 118 0.900 -20.980 -6.673 0.547 -99.200 -91.000 HIS 128 0.900 -44.040 0.499 -4.524 -99.200 -91.000 HIS 129 0.900 -37.148 2.724 -6.715 -99.200 -91.000 HIS 130 0.900 -42.243 1.236 -11.932 -99.200 -91.000 HIS 131 0.900 -36.013 -2.910 -12.007 -99.200 -91.000 HIS 132 0.900 -37.299 4.270 -12.160 -99.200 -91.000 HIS 133 0.900 -36.219 -2.357 -19.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a55A19 MET 0 HA -0.03 -0.04 0.22 -0.75 4.52 3.92 2a55A19 MET 0 HB2 -0.01 -0.11 0.08 -0.04 2.15 2.07 2a55A19 MET 0 HB3 -0.03 0.03 -0.08 -0.04 2.03 1.91 2a55A19 MET 0 HG2 -0.02 0.01 0.00 -0.04 2.63 2.58 2a55A19 MET 0 HG3 -0.02 0.02 0.04 -0.04 2.56 2.55 2a55A19 MET 0 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 2a55A19 ASN 1 H -0.05 0.22 0.10 -0.55 8.53 8.26 2a55A19 ASN 1 HA -0.04 0.12 0.57 -0.75 4.76 4.66 2a55A19 ASN 1 HB2 -0.02 -0.02 -0.12 -0.04 2.88 2.68 2a55A19 ASN 1 HB3 -0.02 0.10 -0.10 -0.04 2.79 2.73 2a55A19 ASN 1 HD21 0.03 0.18 -0.63 -0.04 7.03 6.57 2a55A19 ASN 1 HD22 0.02 -0.14 -0.23 -0.04 7.74 7.35 2a55A19 CYS 2 H -0.12 0.26 0.08 -0.55 8.50 8.17 2a55A19 CYS 2 HA -0.24 0.12 0.73 -0.75 4.58 4.43 2a55A19 CYS 2 HB2 -1.17 0.05 -0.07 -0.04 2.97 1.74 2a55A19 CYS 2 HB3 -1.10 0.03 -0.18 -0.04 2.97 1.68 2a55A19 GLY 3 H -0.18 0.23 0.04 -0.55 8.43 7.97 2a55A19 GLY 3 HA2 0.09 0.10 0.58 -0.51 4.01 4.27 2a55A19 GLY 3 HA3 0.07 0.03 0.33 -0.51 4.01 3.93 2a55A19 PRO 4 HA 0.54 0.07 0.31 -0.51 4.44 4.86 2a55A19 PRO 4 HB2 0.18 -0.05 0.04 -0.04 2.28 2.41 2a55A19 PRO 4 HB3 0.24 0.03 0.11 -0.04 2.02 2.36 2a55A19 PRO 4 HG2 0.13 -0.07 0.12 -0.04 2.03 2.16 2a55A19 PRO 4 HG3 0.19 0.29 0.25 -0.04 2.03 2.72 2a55A19 PRO 4 HD2 0.13 -0.01 0.22 -0.04 3.68 3.98 2a55A19 PRO 4 HD3 0.16 0.18 0.28 -0.04 3.65 4.23 2a55A19 PRO 5 HA -0.15 0.03 0.38 -0.51 4.44 4.19 2a55A19 PRO 5 HB2 -0.14 0.03 0.05 -0.04 2.28 2.18 2a55A19 PRO 5 HB3 -0.53 -0.04 0.06 -0.04 2.02 1.47 2a55A19 PRO 5 HG2 -0.69 -0.02 0.01 -0.04 2.03 1.28 2a55A19 PRO 5 HG3 -1.05 0.01 -0.01 -0.04 2.03 0.93 2a55A19 PRO 5 HD2 0.15 0.10 0.12 -0.04 3.68 4.00 2a55A19 PRO 5 HD3 0.41 0.12 0.02 -0.04 3.65 4.15 2a55A19 PRO 6 HA 0.06 0.15 0.44 -0.51 4.44 4.58 2a55A19 PRO 6 HB2 0.00 -0.05 -0.02 -0.04 2.28 2.17 2a55A19 PRO 6 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 2a55A19 PRO 6 HG2 0.15 -0.00 0.04 -0.04 2.03 2.18 2a55A19 PRO 6 HG3 0.20 0.11 0.07 -0.04 2.03 2.38 2a55A19 PRO 6 HD2 -0.10 0.02 0.12 -0.04 3.68 3.68 2a55A19 PRO 6 HD3 0.20 0.17 0.21 -0.04 3.65 4.19 2a55A19 THR 7 H -0.01 0.13 0.04 -0.55 8.28 7.89 2a55A19 THR 7 HA -0.00 0.20 0.71 -0.75 4.39 4.54 2a55A19 THR 7 HB 0.00 0.02 0.06 -0.04 4.32 4.36 2a55A19 THR 7 HG23 -0.03 -0.02 0.09 -0.04 1.22 1.22 2a55A19 LEU 8 H -0.19 0.26 -0.33 -0.55 8.37 7.57 2a55A19 LEU 8 HA -0.34 -0.06 0.27 -0.75 4.35 3.47 2a55A19 LEU 8 HB2 -0.32 0.05 -0.02 -0.04 1.64 1.31 2a55A19 LEU 8 HB3 -0.06 -0.06 -0.07 -0.04 1.64 1.40 2a55A19 LEU 8 HG 0.09 -0.00 -0.04 -0.04 1.64 1.64 2a55A19 LEU 8 HD13 -0.50 -0.03 -0.15 -0.04 0.93 0.21 2a55A19 LEU 8 HD23 -0.17 0.01 -0.13 -0.04 0.89 0.55 2a55A19 SER 9 H -0.60 0.06 0.23 -0.55 8.46 7.60 2a55A19 SER 9 HA -0.12 0.16 0.49 -0.75 4.49 4.26 2a55A19 SER 9 HB2 -0.33 -0.05 0.14 -0.04 3.95 3.67 2a55A19 SER 9 HB3 -0.06 0.02 0.08 -0.04 3.93 3.93 2a55A19 PHE 10 H -1.33 -0.01 -0.17 -0.55 8.34 6.28 2a55A19 PHE 10 HA -0.23 0.12 0.36 -0.75 4.62 4.10 2a55A19 PHE 10 HB2 0.08 -0.02 0.05 -0.04 3.15 3.21 2a55A19 PHE 10 HB3 0.13 0.13 0.04 -0.04 3.06 3.32 2a55A19 PHE 10 HD2 0.11 0.09 -0.09 -0.04 7.28 7.35 2a55A19 PHE 10 HE2 0.03 0.01 -0.02 -0.04 7.38 7.35 2a55A19 PHE 10 HZ 0.07 0.01 -0.01 -0.04 7.32 7.35 2a55A19 ALA 11 H -0.05 0.37 -0.79 -0.55 8.40 7.38 2a55A19 ALA 11 HA -0.12 0.12 0.47 -0.75 4.34 4.05 2a55A19 ALA 11 HB3 -0.15 -0.05 -0.18 -0.04 1.41 0.99 2a55A19 ALA 12 H -0.01 0.09 -0.01 -0.55 8.40 7.93 2a55A19 ALA 12 HA 0.11 0.29 0.82 -0.75 4.34 4.80 2a55A19 ALA 12 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 2a55A19 PRO 13 HA -0.89 -0.11 0.38 -0.51 4.44 3.31 2a55A19 PRO 13 HB2 -0.16 0.06 -0.02 -0.04 2.28 2.13 2a55A19 PRO 13 HB3 -0.33 0.03 0.07 -0.04 2.02 1.75 2a55A19 PRO 13 HG2 -0.05 0.08 0.07 -0.04 2.03 2.09 2a55A19 PRO 13 HG3 -0.06 0.09 0.07 -0.04 2.03 2.09 2a55A19 PRO 13 HD2 0.01 0.12 0.18 -0.04 3.68 3.95 2a55A19 PRO 13 HD3 0.21 0.21 0.15 -0.04 3.65 4.18 2a55A19 MET 14 H -0.41 -0.15 0.24 -0.55 8.47 7.60 2a55A19 MET 14 HA -0.13 0.29 0.92 -0.75 4.52 4.85 2a55A19 MET 14 HB2 -0.16 0.05 -0.14 -0.04 2.15 1.85 2a55A19 MET 14 HB3 -0.18 -0.11 0.01 -0.04 2.03 1.71 2a55A19 MET 14 HG2 -0.09 -0.01 0.05 -0.04 2.63 2.53 2a55A19 MET 14 HG3 -0.09 0.05 0.06 -0.04 2.56 2.53 2a55A19 MET 14 HE3 -0.06 -0.00 -0.02 -0.04 2.10 1.99 2a55A19 ASP 15 H -0.26 -0.18 0.05 -0.55 8.40 7.47 2a55A19 ASP 15 HA -0.10 0.19 0.49 -0.75 4.63 4.46 2a55A19 ASP 15 HB2 -0.10 0.18 -0.18 -0.04 2.71 2.58 2a55A19 ASP 15 HB3 -0.12 -0.18 0.14 -0.04 2.70 2.50 2a55A19 ILE 16 H -0.12 0.12 0.11 -0.55 8.25 7.81 2a55A19 ILE 16 HA -0.06 0.01 0.41 -0.75 4.18 3.79 2a55A19 ILE 16 HB -0.24 -0.05 0.08 -0.04 1.89 1.63 2a55A19 ILE 16 HG12 -0.29 0.01 -0.07 -0.04 1.49 1.11 2a55A19 ILE 16 HG13 -0.02 0.04 -0.33 -0.04 1.21 0.85 2a55A19 ILE 16 HG23 -0.29 -0.00 -0.14 -0.04 0.93 0.46 2a55A19 ILE 16 HD13 0.16 -0.00 -0.08 -0.04 0.88 0.92 2a55A19 THR 17 H 0.01 0.06 0.06 -0.55 8.28 7.86 2a55A19 THR 17 HA 0.00 0.09 0.44 -0.75 4.39 4.16 2a55A19 THR 17 HB 0.02 -0.00 0.04 -0.04 4.32 4.34 2a55A19 THR 17 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 2a55A19 LEU 18 H 0.02 0.18 0.24 -0.55 8.37 8.26 2a55A19 LEU 18 HA 0.12 0.18 0.52 -0.75 4.35 4.41 2a55A19 LEU 18 HB2 0.02 -0.04 0.21 -0.04 1.64 1.79 2a55A19 LEU 18 HB3 0.04 -0.01 0.28 -0.04 1.64 1.91 2a55A19 LEU 18 HG 0.02 -0.03 0.09 -0.04 1.64 1.67 2a55A19 LEU 18 HD13 0.09 0.01 0.05 -0.04 0.93 1.04 2a55A19 LEU 18 HD23 -0.02 0.04 0.09 -0.04 0.89 0.96 2a55A19 THR 19 H 0.05 0.37 -0.99 -0.55 8.28 7.17 2a55A19 THR 19 HA 0.01 0.14 0.57 -0.75 4.39 4.36 2a55A19 THR 19 HB 0.00 0.00 0.13 -0.04 4.32 4.41 2a55A19 THR 19 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.07 2a55A19 GLU 20 H 0.04 0.21 -0.28 -0.55 8.60 8.02 2a55A19 GLU 20 HA -0.08 0.13 0.75 -0.75 4.29 4.34 2a55A19 GLU 20 HB2 -0.25 0.04 0.01 -0.04 2.09 1.85 2a55A19 GLU 20 HB3 -0.36 -0.06 0.14 -0.04 1.99 1.67 2a55A19 GLU 20 HG2 -0.05 -0.03 -0.48 -0.04 2.34 1.74 2a55A19 GLU 20 HG3 -0.11 -0.02 -0.02 -0.04 2.34 2.16 2a55A19 THR 21 H -0.15 0.08 0.18 -0.55 8.28 7.85 2a55A19 THR 21 HA 0.08 0.24 0.89 -0.75 4.39 4.86 2a55A19 THR 21 HB -0.01 -0.01 0.02 -0.04 4.32 4.27 2a55A19 THR 21 HG23 0.08 0.01 0.10 -0.04 1.22 1.36 2a55A19 ARG 22 H -0.38 -0.03 0.12 -0.55 8.46 7.62 2a55A19 ARG 22 HA 0.03 0.36 0.88 -0.75 4.34 4.87 2a55A19 ARG 22 HB2 -0.13 -0.06 0.02 -0.04 1.90 1.69 2a55A19 ARG 22 HB3 -0.04 -0.02 0.01 -0.04 1.80 1.71 2a55A19 ARG 22 HG2 0.00 0.16 -0.09 -0.04 1.67 1.70 2a55A19 ARG 22 HG3 -0.04 -0.13 -0.27 -0.04 1.67 1.19 2a55A19 ARG 22 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.12 2a55A19 ARG 22 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.06 2a55A19 PHE 23 H 0.19 0.23 0.06 -0.55 8.34 8.27 2a55A19 PHE 23 HA 0.13 0.06 0.75 -0.75 4.62 4.80 2a55A19 PHE 23 HB2 0.72 0.01 0.01 -0.04 3.15 3.85 2a55A19 PHE 23 HB3 0.33 -0.03 0.02 -0.04 3.06 3.34 2a55A19 PHE 23 HD2 0.29 -0.01 -0.21 -0.04 7.28 7.31 2a55A19 PHE 23 HE2 0.11 0.05 -0.20 -0.04 7.38 7.30 2a55A19 PHE 23 HZ 0.05 0.13 -0.14 -0.04 7.32 7.32 2a55A19 LYS 24 H 0.12 0.10 0.14 -0.55 8.42 8.23 2a55A19 LYS 24 HA 0.03 0.47 0.55 -0.75 4.32 4.62 2a55A19 LYS 24 HB2 0.05 -0.07 0.16 -0.04 1.87 1.97 2a55A19 LYS 24 HB3 0.03 0.14 0.20 -0.04 1.79 2.13 2a55A19 LYS 24 HG2 0.05 0.08 0.06 -0.04 1.46 1.62 2a55A19 LYS 24 HG3 0.10 -0.06 0.18 -0.04 1.46 1.63 2a55A19 LYS 24 HD2 0.13 -0.27 -0.05 -0.04 1.69 1.46 2a55A19 LYS 24 HD3 0.07 0.04 -0.04 -0.04 1.68 1.71 2a55A19 LYS 24 HE2 0.06 0.06 -0.04 -0.04 2.99 3.04 2a55A19 LYS 24 HE3 0.11 -0.00 -0.03 -0.04 2.99 3.03 2a55A19 THR 25 H 0.02 0.31 0.14 -0.55 8.28 8.20 2a55A19 THR 25 HA 0.00 0.08 0.45 -0.75 4.39 4.17 2a55A19 THR 25 HB 0.01 0.05 0.14 -0.04 4.32 4.48 2a55A19 THR 25 HG23 -0.05 -0.04 -0.39 -0.04 1.22 0.70 2a55A19 GLY 26 H 0.08 -0.10 -0.83 -0.55 8.43 7.04 2a55A19 GLY 26 HA2 0.07 0.23 0.85 -0.51 4.01 4.65 2a55A19 GLY 26 HA3 0.07 -0.05 0.25 -0.51 4.01 3.76 2a55A19 THR 27 H 0.17 0.29 -0.13 -0.55 8.28 8.06 2a55A19 THR 27 HA 0.14 0.05 0.42 -0.75 4.39 4.25 2a55A19 THR 27 HB 0.29 -0.10 0.06 -0.04 4.32 4.54 2a55A19 THR 27 HG23 0.53 -0.04 -0.17 -0.04 1.22 1.50 2a55A19 THR 28 H 0.09 0.12 0.14 -0.55 8.28 8.08 2a55A19 THR 28 HA 0.09 0.33 0.64 -0.75 4.39 4.69 2a55A19 THR 28 HB 0.04 -0.06 0.03 -0.04 4.32 4.28 2a55A19 THR 28 HG23 0.03 0.04 -0.14 -0.04 1.22 1.11 2a55A19 LEU 29 H -0.11 0.51 0.24 -0.55 8.37 8.46 2a55A19 LEU 29 HA -0.18 0.08 0.64 -0.75 4.35 4.14 2a55A19 LEU 29 HB2 -0.10 0.01 0.11 -0.04 1.64 1.62 2a55A19 LEU 29 HB3 -0.26 -0.30 0.18 -0.04 1.64 1.22 2a55A19 LEU 29 HG -0.34 0.04 0.00 -0.04 1.64 1.31 2a55A19 LEU 29 HD13 -0.45 -0.00 -0.06 -0.04 0.93 0.38 2a55A19 LEU 29 HD23 -0.86 -0.02 -0.03 -0.04 0.89 -0.07 2a55A19 LYS 30 H -0.27 -0.02 0.09 -0.55 8.42 7.67 2a55A19 LYS 30 HA -0.10 0.30 0.90 -0.75 4.32 4.67 2a55A19 LYS 30 HB2 -0.13 0.03 -0.09 -0.04 1.87 1.64 2a55A19 LYS 30 HB3 -0.21 -0.33 0.16 -0.04 1.79 1.37 2a55A19 LYS 30 HG2 -0.11 -0.05 -0.06 -0.04 1.46 1.20 2a55A19 LYS 30 HG3 -0.13 0.20 -0.21 -0.04 1.46 1.28 2a55A19 LYS 30 HD2 -0.09 0.12 0.13 -0.04 1.69 1.82 2a55A19 LYS 30 HD3 -0.07 -0.04 0.03 -0.04 1.68 1.56 2a55A19 LYS 30 HE2 -0.08 0.07 -0.02 -0.04 2.99 2.91 2a55A19 LYS 30 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.89 2a55A19 TYR 31 H -0.37 -0.18 0.12 -0.55 8.29 7.31 2a55A19 TYR 31 HA -0.20 0.09 0.22 -0.75 4.56 3.93 2a55A19 TYR 31 HB2 -0.40 0.23 -0.26 -0.04 3.06 2.59 2a55A19 TYR 31 HB3 -0.34 0.08 -0.12 -0.04 2.98 2.55 2a55A19 TYR 31 HD2 -0.23 -0.05 -0.49 -0.04 7.15 6.34 2a55A19 TYR 31 HE2 -0.30 0.05 -0.06 -0.04 6.85 6.51 2a55A19 THR 32 H -0.06 0.52 0.19 -0.55 8.28 8.38 2a55A19 THR 32 HA -0.15 0.23 0.74 -0.75 4.39 4.46 2a55A19 THR 32 HB -0.07 0.01 0.12 -0.04 4.32 4.34 2a55A19 THR 32 HG23 -0.08 0.10 -0.06 -0.04 1.22 1.13 2a55A19 CYS 33 H -0.06 0.16 0.04 -0.55 8.50 8.08 2a55A19 CYS 33 HA -0.21 0.16 0.61 -0.75 4.58 4.39 2a55A19 CYS 33 HB2 -0.07 -0.09 -0.11 -0.04 2.97 2.67 2a55A19 CYS 33 HB3 0.01 -0.01 -0.03 -0.04 2.97 2.90 2a55A19 LEU 34 H 0.02 0.19 -0.02 -0.55 8.37 8.01 2a55A19 LEU 34 HA 0.13 0.04 0.32 -0.75 4.35 4.09 2a55A19 LEU 34 HB2 0.76 0.01 -0.02 -0.04 1.64 2.35 2a55A19 LEU 34 HB3 0.27 0.04 0.04 -0.04 1.64 1.95 2a55A19 LEU 34 HG 0.24 0.01 -0.02 -0.04 1.64 1.83 2a55A19 LEU 34 HD13 0.35 0.02 -0.02 -0.04 0.93 1.24 2a55A19 LEU 34 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.89 2a55A19 PRO 35 HA 0.02 0.01 0.43 -0.51 4.44 4.39 2a55A19 PRO 35 HB2 0.02 0.04 0.06 -0.04 2.28 2.36 2a55A19 PRO 35 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 2a55A19 PRO 35 HG2 0.07 0.04 0.11 -0.04 2.03 2.21 2a55A19 PRO 35 HG3 0.04 0.04 0.10 -0.04 2.03 2.17 2a55A19 PRO 35 HD2 0.11 0.07 0.21 -0.04 3.68 4.03 2a55A19 PRO 35 HD3 0.06 0.13 0.18 -0.04 3.65 3.98 2a55A19 GLY 36 H -0.03 0.16 0.24 -0.55 8.43 8.25 2a55A19 GLY 36 HA2 -0.12 0.01 0.40 -0.51 4.01 3.80 2a55A19 GLY 36 HA3 -0.21 0.18 0.61 -0.51 4.01 4.09 2a55A19 TYR 37 H -0.10 0.58 -0.27 -0.55 8.29 7.94 2a55A19 TYR 37 HA -0.96 -0.02 0.25 -0.75 4.56 3.08 2a55A19 TYR 37 HB2 -0.03 0.29 -0.04 -0.04 3.06 3.24 2a55A19 TYR 37 HB3 0.03 0.06 -0.08 -0.04 2.98 2.95 2a55A19 TYR 37 HD2 0.20 -0.05 -0.13 -0.04 7.15 7.12 2a55A19 TYR 37 HE2 0.26 0.00 -0.10 -0.04 6.85 6.98 2a55A19 VAL 38 H -0.06 -0.10 -0.87 -0.55 8.24 6.65 2a55A19 VAL 38 HA 0.04 0.08 0.37 -0.75 4.13 3.87 2a55A19 VAL 38 HB -0.01 -0.16 0.04 -0.04 2.12 1.94 2a55A19 VAL 38 HG13 0.05 0.03 0.08 -0.04 0.97 1.09 2a55A19 VAL 38 HG23 -0.04 0.15 0.04 -0.04 0.95 1.05 2a55A19 ARG 39 H 0.04 0.28 0.24 -0.55 8.46 8.46 2a55A19 ARG 39 HA -0.01 -0.03 0.41 -0.75 4.34 3.95 2a55A19 ARG 39 HB2 -0.02 0.01 0.24 -0.04 1.90 2.09 2a55A19 ARG 39 HB3 0.05 0.33 0.25 -0.04 1.80 2.40 2a55A19 ARG 39 HG2 -0.01 -0.12 -0.27 -0.04 1.67 1.22 2a55A19 ARG 39 HG3 -0.17 -0.09 -0.18 -0.04 1.67 1.19 2a55A19 ARG 39 HD2 0.04 -0.07 -0.05 -0.04 3.22 3.10 2a55A19 ARG 39 HD3 0.04 0.05 0.04 -0.04 3.22 3.31 2a55A19 SER 40 H -0.08 0.35 0.05 -0.55 8.46 8.23 2a55A19 SER 40 HA -0.20 0.19 0.83 -0.75 4.49 4.56 2a55A19 SER 40 HB2 -0.09 0.00 -0.08 -0.04 3.95 3.75 2a55A19 SER 40 HB3 -0.06 0.07 -0.02 -0.04 3.93 3.88 2a55A19 HIS 41 H -0.20 0.10 -0.06 -0.55 8.41 7.71 2a55A19 HIS 41 HA 0.04 0.09 0.31 -0.75 4.63 4.31 2a55A19 HIS 41 HB2 0.02 0.09 0.35 -0.04 3.26 3.69 2a55A19 HIS 41 HB3 0.02 0.03 0.07 -0.04 3.20 3.28 2a55A19 HIS 41 HD2 0.02 0.05 -0.15 -0.04 6.97 6.85 2a55A19 HIS 41 HE1 0.03 0.00 -0.05 -0.04 7.75 7.69 2a55A19 SER 42 H 0.18 0.17 0.19 -0.55 8.46 8.45 2a55A19 SER 42 HA 0.06 -0.00 0.39 -0.75 4.49 4.18 2a55A19 SER 42 HB2 0.03 0.23 -0.03 -0.04 3.95 4.13 2a55A19 SER 42 HB3 0.02 -0.10 -0.02 -0.04 3.93 3.79 2a55A19 THR 43 H 0.08 0.62 0.28 -0.55 8.28 8.71 2a55A19 THR 43 HA 0.07 0.11 0.38 -0.75 4.39 4.21 2a55A19 THR 43 HB 0.11 -0.08 0.03 -0.04 4.32 4.35 2a55A19 THR 43 HG23 0.07 -0.02 0.08 -0.04 1.22 1.31 2a55A19 GLN 44 H 0.10 0.09 0.04 -0.55 8.47 8.16 2a55A19 GLN 44 HA 0.42 0.03 0.36 -0.75 4.36 4.41 2a55A19 GLN 44 HB2 -0.16 0.11 0.18 -0.04 2.15 2.24 2a55A19 GLN 44 HB3 0.10 0.23 0.20 -0.04 2.02 2.51 2a55A19 GLN 44 HG2 0.04 -0.13 -0.40 -0.04 2.40 1.87 2a55A19 GLN 44 HG3 -0.01 0.01 0.03 -0.04 2.39 2.37 2a55A19 GLN 44 HE21 0.05 0.01 -0.14 -0.04 6.97 6.85 2a55A19 GLN 44 HE22 0.02 -0.04 -0.05 -0.04 7.69 7.58 2a55A19 THR 45 H 0.14 0.16 0.15 -0.55 8.28 8.19 2a55A19 THR 45 HA -0.03 0.22 0.55 -0.75 4.39 4.37 2a55A19 THR 45 HB 0.04 0.01 -0.10 -0.04 4.32 4.23 2a55A19 THR 45 HG23 -0.00 0.05 -0.11 -0.04 1.22 1.12 2a55A19 LEU 46 H -0.05 0.14 -0.01 -0.55 8.37 7.91 2a55A19 LEU 46 HA 0.12 0.29 0.90 -0.75 4.35 4.91 2a55A19 LEU 46 HB2 -0.24 -0.13 0.07 -0.04 1.64 1.31 2a55A19 LEU 46 HB3 -0.49 0.04 -0.06 -0.04 1.64 1.09 2a55A19 LEU 46 HG -0.31 0.08 -0.13 -0.04 1.64 1.24 2a55A19 LEU 46 HD13 -0.67 0.02 -0.41 -0.04 0.93 -0.17 2a55A19 LEU 46 HD23 -0.68 -0.01 -0.09 -0.04 0.89 0.06 2a55A19 THR 47 H 0.35 0.39 0.19 -0.55 8.28 8.66 2a55A19 THR 47 HA 0.38 0.29 0.88 -0.75 4.39 5.19 2a55A19 THR 47 HB 0.19 -0.07 -0.04 -0.04 4.32 4.36 2a55A19 THR 47 HG23 0.15 0.17 -0.03 -0.04 1.22 1.46 2a55A19 CYS 48 H 0.35 0.30 0.02 -0.55 8.50 8.62 2a55A19 CYS 48 HA -0.41 0.08 0.70 -0.75 4.58 4.20 2a55A19 CYS 48 HB2 -0.41 0.04 -0.03 -0.04 2.97 2.53 2a55A19 CYS 48 HB3 -0.01 -0.04 0.01 -0.04 2.97 2.89 2a55A19 ASN 49 H -0.12 0.31 0.34 -0.55 8.53 8.51 2a55A19 ASN 49 HA -0.01 0.26 0.84 -0.75 4.76 5.09 2a55A19 ASN 49 HB2 -0.01 -0.08 0.09 -0.04 2.88 2.83 2a55A19 ASN 49 HB3 0.02 0.07 0.03 -0.04 2.79 2.88 2a55A19 ASN 49 HD21 -0.05 -0.01 -0.21 -0.04 7.03 6.72 2a55A19 ASN 49 HD22 -0.04 -0.01 -0.29 -0.04 7.74 7.35 2a55A19 SER 50 H -0.02 0.20 0.08 -0.55 8.46 8.16 2a55A19 SER 50 HA -0.05 0.15 0.71 -0.75 4.49 4.54 2a55A19 SER 50 HB2 -0.02 0.03 0.10 -0.04 3.95 4.02 2a55A19 SER 50 HB3 -0.02 0.01 0.22 -0.04 3.93 4.10 2a55A19 ASP 51 H -0.08 0.28 -0.27 -0.55 8.40 7.78 2a55A19 ASP 51 HA -0.04 0.20 0.63 -0.75 4.63 4.66 2a55A19 ASP 51 HB2 -0.04 -0.00 -0.27 -0.04 2.71 2.36 2a55A19 ASP 51 HB3 -0.06 -0.05 -0.13 -0.04 2.70 2.43 2a55A19 GLY 52 H -0.10 0.08 0.15 -0.55 8.43 8.02 2a55A19 GLY 52 HA2 -0.13 0.13 0.40 -0.51 4.01 3.90 2a55A19 GLY 52 HA3 -0.08 0.13 0.53 -0.51 4.01 4.08 2a55A19 GLU 53 H -0.16 -0.04 -0.37 -0.55 8.60 7.49 2a55A19 GLU 53 HA -0.22 0.19 0.75 -0.75 4.29 4.26 2a55A19 GLU 53 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 2a55A19 GLU 53 HB3 -0.04 0.11 -0.26 -0.04 1.99 1.76 2a55A19 GLU 53 HG2 -0.05 -0.12 -0.26 -0.04 2.34 1.87 2a55A19 GLU 53 HG3 -0.01 0.04 -0.58 -0.04 2.34 1.76 2a55A19 TRP 54 H 0.16 0.20 0.10 -0.55 7.97 7.88 2a55A19 TRP 54 HA 0.11 0.21 0.89 -0.75 4.62 5.07 2a55A19 TRP 54 HB2 0.22 -0.02 0.13 -0.04 3.23 3.53 2a55A19 TRP 54 HB3 0.25 0.01 -0.05 -0.04 3.23 3.40 2a55A19 TRP 54 HD1 0.08 -0.01 -0.02 -0.04 7.22 7.23 2a55A19 TRP 54 HE1 0.07 0.48 -0.27 -0.04 10.20 10.44 2a55A19 TRP 54 HE3 0.09 0.13 -0.71 -0.04 7.59 7.06 2a55A19 TRP 54 HZ2 0.09 0.03 -0.24 -0.04 7.44 7.28 2a55A19 TRP 54 HZ3 0.05 -0.06 -0.35 -0.04 7.13 6.73 2a55A19 TRP 54 HH2 0.09 -0.04 -0.14 -0.04 7.19 7.06 2a55A19 VAL 55 H 0.26 0.37 0.28 -0.55 8.24 8.60 2a55A19 VAL 55 HA -0.12 0.14 0.75 -0.75 4.13 4.14 2a55A19 VAL 55 HB 0.06 -0.01 0.10 -0.04 2.12 2.24 2a55A19 VAL 55 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.76 2a55A19 VAL 55 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 2a55A19 TYR 56 H -0.26 0.24 0.20 -0.55 8.29 7.92 2a55A19 TYR 56 HA 0.03 0.01 0.35 -0.75 4.56 4.20 2a55A19 TYR 56 HB2 0.05 -0.11 0.21 -0.04 3.06 3.17 2a55A19 TYR 56 HB3 0.10 0.31 0.46 -0.04 2.98 3.81 2a55A19 TYR 56 HD2 -0.04 0.23 -0.50 -0.04 7.15 6.80 2a55A19 TYR 56 HE2 -0.14 -0.03 -0.14 -0.04 6.85 6.50 2a55A19 ASN 57 H 0.17 0.09 0.11 -0.55 8.53 8.35 2a55A19 ASN 57 HA -0.07 0.19 0.72 -0.75 4.76 4.84 2a55A19 ASN 57 HB2 0.04 -0.01 -0.01 -0.04 2.88 2.85 2a55A19 ASN 57 HB3 0.01 0.04 -0.16 -0.04 2.79 2.64 2a55A19 ASN 57 HD21 0.00 -0.02 -0.09 -0.04 7.03 6.88 2a55A19 ASN 57 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.68 2a55A19 THR 58 H -0.15 0.13 0.05 -0.55 8.28 7.77 2a55A19 THR 58 HA -0.70 0.12 0.64 -0.75 4.39 3.70 2a55A19 THR 58 HB -0.19 -0.04 0.13 -0.04 4.32 4.18 2a55A19 THR 58 HG23 -0.39 0.05 -0.02 -0.04 1.22 0.82 2a55A19 PHE 59 H -1.08 0.27 0.10 -0.55 8.34 7.08 2a55A19 PHE 59 HA -0.03 0.28 0.49 -0.75 4.62 4.61 2a55A19 PHE 59 HB2 -0.05 -0.01 0.10 -0.04 3.15 3.15 2a55A19 PHE 59 HB3 -0.05 0.09 0.33 -0.04 3.06 3.40 2a55A19 PHE 59 HD2 -0.12 -0.05 -0.09 -0.04 7.28 6.98 2a55A19 PHE 59 HE2 -0.24 0.03 -0.30 -0.04 7.38 6.84 2a55A19 PHE 59 HZ 0.02 -0.12 -0.22 -0.04 7.32 6.96 2a55A19 CYS 60 H -0.27 0.06 -0.27 -0.55 8.50 7.47 2a55A19 CYS 60 HA 0.11 0.14 0.90 -0.75 4.58 4.98 2a55A19 CYS 60 HB2 0.19 0.00 0.04 -0.04 2.97 3.16 2a55A19 CYS 60 HB3 0.41 0.11 -0.00 -0.04 2.97 3.45 2a55A19 ILE 61 H 0.13 0.32 -0.07 -0.55 8.25 8.08 2a55A19 ILE 61 HA 0.09 0.14 0.92 -0.75 4.18 4.57 2a55A19 ILE 61 HB -0.03 0.07 -0.12 -0.04 1.89 1.77 2a55A19 ILE 61 HG12 -0.01 -0.07 -0.21 -0.04 1.49 1.15 2a55A19 ILE 61 HG13 -0.04 -0.05 -0.07 -0.04 1.21 1.01 2a55A19 ILE 61 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.65 2a55A19 ILE 61 HD13 -0.17 0.02 -0.17 -0.04 0.88 0.52 2a55A19 TYR 62 H 0.09 0.01 0.17 -0.55 8.29 8.02 2a55A19 TYR 62 HA -0.09 -0.07 0.21 -0.75 4.56 3.85 2a55A19 TYR 62 HB2 -0.48 -0.00 -0.30 -0.04 3.06 2.24 2a55A19 TYR 62 HB3 -0.23 0.07 0.25 -0.04 2.98 3.03 2a55A19 TYR 62 HD2 -1.56 -0.01 -0.19 -0.04 7.15 5.35 2a55A19 TYR 62 HE2 -0.23 -0.03 -0.15 -0.04 6.85 6.40 2a55A19 LYS 63 H 0.07 0.14 -0.05 -0.55 8.42 8.03 2a55A19 LYS 63 HA 0.04 0.06 0.52 -0.75 4.32 4.19 2a55A19 LYS 63 HB2 -0.07 0.09 -0.01 -0.04 1.87 1.83 2a55A19 LYS 63 HB3 -0.05 0.15 -0.14 -0.04 1.79 1.71 2a55A19 LYS 63 HG2 -0.13 -0.16 -0.09 -0.04 1.46 1.04 2a55A19 LYS 63 HG3 -0.15 -0.05 0.14 -0.04 1.46 1.35 2a55A19 LYS 63 HD2 -0.66 -0.12 -0.01 -0.04 1.69 0.86 2a55A19 LYS 63 HD3 -0.24 0.55 0.13 -0.04 1.68 2.07 2a55A19 LYS 63 HE2 -0.11 0.13 -0.20 -0.04 2.99 2.76 2a55A19 LYS 63 HE3 -0.21 -0.13 -0.16 -0.04 2.99 2.45 2a55A19 ARG 64 H 0.04 0.11 0.06 -0.55 8.46 8.11 2a55A19 ARG 64 HA -0.05 0.01 0.92 -0.75 4.34 4.46 2a55A19 ARG 64 HB2 -0.08 0.17 0.23 -0.04 1.90 2.18 2a55A19 ARG 64 HB3 0.03 -0.09 -0.06 -0.04 1.80 1.63 2a55A19 ARG 64 HG2 -0.03 -0.07 -0.10 -0.04 1.67 1.42 2a55A19 ARG 64 HG3 -0.05 0.06 -0.04 -0.04 1.67 1.60 2a55A19 ARG 64 HD2 0.17 -0.12 -0.04 -0.04 3.22 3.19 2a55A19 ARG 64 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.09 2a55A19 CYS 65 H -0.19 0.48 0.27 -0.55 8.50 8.51 2a55A19 CYS 65 HA -0.21 0.16 0.81 -0.75 4.58 4.59 2a55A19 CYS 65 HB2 -0.80 0.02 -0.09 -0.04 2.97 2.07 2a55A19 CYS 65 HB3 -1.24 -0.05 -0.03 -0.04 2.97 1.60 2a55A19 ARG 66 H 0.08 0.08 0.05 -0.55 8.46 8.12 2a55A19 ARG 66 HA -0.01 0.06 0.47 -0.75 4.34 4.12 2a55A19 ARG 66 HB2 0.10 -0.01 0.07 -0.04 1.90 2.02 2a55A19 ARG 66 HB3 0.24 -0.01 0.03 -0.04 1.80 2.02 2a55A19 ARG 66 HG2 0.10 -0.02 -0.03 -0.04 1.67 1.68 2a55A19 ARG 66 HG3 0.15 0.20 -0.21 -0.04 1.67 1.78 2a55A19 ARG 66 HD2 0.13 -0.16 0.12 -0.04 3.22 3.27 2a55A19 ARG 66 HD3 0.08 0.00 0.01 -0.04 3.22 3.28 2a55A19 HIS 67 H 0.01 0.07 0.12 -0.55 8.41 8.07 2a55A19 HIS 67 HA 0.21 0.10 0.29 -0.75 4.63 4.48 2a55A19 HIS 67 HB2 0.08 -0.02 0.10 -0.04 3.26 3.38 2a55A19 HIS 67 HB3 0.08 -0.05 0.00 -0.04 3.20 3.19 2a55A19 HIS 67 HD2 0.08 -0.03 -0.04 -0.04 6.97 6.93 2a55A19 HIS 67 HE1 0.04 0.01 0.01 -0.04 7.75 7.75 2a55A19 PRO 68 HA -0.13 0.03 0.35 -0.51 4.44 4.17 2a55A19 PRO 68 HB2 0.13 0.07 -0.17 -0.04 2.28 2.27 2a55A19 PRO 68 HB3 -0.05 0.06 0.01 -0.04 2.02 2.00 2a55A19 PRO 68 HG2 0.17 0.01 -0.00 -0.04 2.03 2.17 2a55A19 PRO 68 HG3 0.17 0.08 -0.03 -0.04 2.03 2.21 2a55A19 PRO 68 HD2 0.29 -0.01 0.15 -0.04 3.68 4.07 2a55A19 PRO 68 HD3 0.45 0.20 0.09 -0.04 3.65 4.35 2a55A19 GLY 69 H 0.13 -0.01 -0.49 -0.55 8.43 7.52 2a55A19 GLY 69 HA2 0.05 -0.02 0.18 -0.51 4.01 3.71 2a55A19 GLY 69 HA3 0.01 0.23 0.78 -0.51 4.01 4.52 2a55A19 GLU 70 H -0.00 0.14 0.10 -0.55 8.60 8.29 2a55A19 GLU 70 HA 0.02 0.07 0.58 -0.75 4.29 4.21 2a55A19 GLU 70 HB2 -0.01 0.00 0.06 -0.04 2.09 2.10 2a55A19 GLU 70 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 2a55A19 GLU 70 HG2 -0.02 -0.00 -0.07 -0.04 2.34 2.20 2a55A19 GLU 70 HG3 -0.02 -0.00 -0.41 -0.04 2.34 1.87 2a55A19 LEU 71 H 0.03 0.14 0.02 -0.55 8.37 8.02 2a55A19 LEU 71 HA -0.05 0.19 0.60 -0.75 4.35 4.33 2a55A19 LEU 71 HB2 0.11 0.02 -0.25 -0.04 1.64 1.48 2a55A19 LEU 71 HB3 0.04 -0.04 -0.53 -0.04 1.64 1.07 2a55A19 LEU 71 HG -0.15 0.08 -0.23 -0.04 1.64 1.31 2a55A19 LEU 71 HD13 0.14 -0.04 -0.26 -0.04 0.93 0.73 2a55A19 LEU 71 HD23 -0.10 -0.01 -0.47 -0.04 0.89 0.27 2a55A19 ARG 72 H -0.08 0.28 -0.01 -0.55 8.46 8.10 2a55A19 ARG 72 HA -0.07 -0.03 0.48 -0.75 4.34 3.97 2a55A19 ARG 72 HB2 -0.08 0.02 0.06 -0.04 1.90 1.85 2a55A19 ARG 72 HB3 -0.12 0.04 0.11 -0.04 1.80 1.80 2a55A19 ARG 72 HG2 -0.20 0.03 -0.29 -0.04 1.67 1.18 2a55A19 ARG 72 HG3 -0.12 -0.05 -0.01 -0.04 1.67 1.45 2a55A19 ARG 72 HD2 -0.11 0.03 -0.01 -0.04 3.22 3.09 2a55A19 ARG 72 HD3 -0.10 -0.01 -0.02 -0.04 3.22 3.04 2a55A19 ASN 73 H -0.09 0.10 0.23 -0.55 8.53 8.23 2a55A19 ASN 73 HA -0.03 -0.03 0.35 -0.75 4.76 4.30 2a55A19 ASN 73 HB2 -0.49 0.28 0.15 -0.04 2.88 2.78 2a55A19 ASN 73 HB3 -1.02 -0.08 0.13 -0.04 2.79 1.77 2a55A19 ASN 73 HD21 -0.75 0.14 -0.11 -0.04 7.03 6.27 2a55A19 ASN 73 HD22 -0.54 -0.02 -0.08 -0.04 7.74 7.06 2a55A19 GLY 74 H 0.00 0.32 0.09 -0.55 8.43 8.30 2a55A19 GLY 74 HA2 0.07 0.13 0.68 -0.51 4.01 4.39 2a55A19 GLY 74 HA3 0.02 -0.01 0.07 -0.51 4.01 3.57 2a55A19 GLN 75 H 0.11 0.26 0.25 -0.55 8.47 8.55 2a55A19 GLN 75 HA 0.07 0.14 0.92 -0.75 4.36 4.73 2a55A19 GLN 75 HB2 0.05 0.03 -0.13 -0.04 2.15 2.07 2a55A19 GLN 75 HB3 0.07 -0.03 0.01 -0.04 2.02 2.02 2a55A19 GLN 75 HG2 0.03 -0.01 -0.13 -0.04 2.40 2.25 2a55A19 GLN 75 HG3 0.03 -0.00 -0.42 -0.04 2.39 1.96 2a55A19 GLN 75 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 2a55A19 GLN 75 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 2a55A19 VAL 76 H 0.08 0.17 0.10 -0.55 8.24 8.05 2a55A19 VAL 76 HA 0.01 0.27 1.00 -0.75 4.13 4.66 2a55A19 VAL 76 HB 0.49 0.06 -0.07 -0.04 2.12 2.55 2a55A19 VAL 76 HG13 0.11 0.06 0.09 -0.04 0.97 1.18 2a55A19 VAL 76 HG23 0.00 0.00 -0.23 -0.04 0.95 0.68 2a55A19 GLU 77 H -0.30 0.70 0.10 -0.55 8.60 8.55 2a55A19 GLU 77 HA -0.05 -0.00 0.41 -0.75 4.29 3.89 2a55A19 GLU 77 HB2 -0.09 0.01 -0.04 -0.04 2.09 1.92 2a55A19 GLU 77 HB3 -0.17 -0.09 0.22 -0.04 1.99 1.91 2a55A19 GLU 77 HG2 -0.05 -0.03 0.01 -0.04 2.34 2.23 2a55A19 GLU 77 HG3 -0.05 -0.03 -0.21 -0.04 2.34 2.01 2a55A19 ILE 78 H -0.01 0.27 0.31 -0.55 8.25 8.27 2a55A19 ILE 78 HA 0.02 0.08 0.90 -0.75 4.18 4.43 2a55A19 ILE 78 HB 0.05 0.06 0.08 -0.04 1.89 2.04 2a55A19 ILE 78 HG12 0.03 0.06 -0.58 -0.04 1.49 0.96 2a55A19 ILE 78 HG13 0.14 -0.03 -0.10 -0.04 1.21 1.17 2a55A19 ILE 78 HG23 0.12 -0.03 -0.18 -0.04 0.93 0.80 2a55A19 ILE 78 HD13 0.12 0.03 -0.05 -0.04 0.88 0.95 2a55A19 LYS 79 H 0.03 -0.03 0.16 -0.55 8.42 8.02 2a55A19 LYS 79 HA 0.03 0.18 0.59 -0.75 4.32 4.36 2a55A19 LYS 79 HB2 0.01 0.04 0.05 -0.04 1.87 1.92 2a55A19 LYS 79 HB3 0.01 0.16 -0.15 -0.04 1.79 1.77 2a55A19 LYS 79 HG2 0.00 0.01 -0.04 -0.04 1.46 1.40 2a55A19 LYS 79 HG3 -0.00 0.06 -0.07 -0.04 1.46 1.41 2a55A19 LYS 79 HD2 -0.01 0.05 -0.36 -0.04 1.69 1.33 2a55A19 LYS 79 HD3 -0.00 -0.21 -0.03 -0.04 1.68 1.41 2a55A19 LYS 79 HE2 -0.01 -0.01 0.05 -0.04 2.99 2.97 2a55A19 LYS 79 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 2a55A19 THR 80 H 0.01 0.11 0.18 -0.55 8.28 8.03 2a55A19 THR 80 HA 0.00 0.24 0.51 -0.75 4.39 4.39 2a55A19 THR 80 HB -0.03 0.10 0.21 -0.04 4.32 4.56 2a55A19 THR 80 HG23 -0.01 0.01 0.07 -0.04 1.22 1.25 2a55A19 ASP 81 H 0.04 0.03 -0.88 -0.55 8.40 7.04 2a55A19 ASP 81 HA 0.08 0.03 0.19 -0.75 4.63 4.18 2a55A19 ASP 81 HB2 0.03 0.27 -0.19 -0.04 2.71 2.78 2a55A19 ASP 81 HB3 0.05 0.00 0.09 -0.04 2.70 2.81 2a55A19 LEU 82 H 0.01 -0.19 -0.92 -0.55 8.37 6.72 2a55A19 LEU 82 HA -0.04 0.01 0.14 -0.75 4.35 3.70 2a55A19 LEU 82 HB2 -0.09 0.37 0.18 -0.04 1.64 2.05 2a55A19 LEU 82 HB3 -0.13 -0.04 0.08 -0.04 1.64 1.50 2a55A19 LEU 82 HG 0.11 -0.08 -0.15 -0.04 1.64 1.48 2a55A19 LEU 82 HD13 0.04 -0.05 -0.34 -0.04 0.93 0.55 2a55A19 LEU 82 HD23 0.42 0.04 -0.19 -0.04 0.89 1.12 2a55A19 SER 83 H -0.06 0.09 -0.06 -0.55 8.46 7.88 2a55A19 SER 83 HA -0.06 0.06 0.59 -0.75 4.49 4.33 2a55A19 SER 83 HB2 -0.08 -0.09 0.15 -0.04 3.95 3.89 2a55A19 SER 83 HB3 -0.13 0.19 0.11 -0.04 3.93 4.07 2a55A19 PHE 84 H 0.04 0.33 0.20 -0.55 8.34 8.36 2a55A19 PHE 84 HA -0.19 -0.09 0.34 -0.75 4.62 3.93 2a55A19 PHE 84 HB2 -0.12 0.25 0.19 -0.04 3.15 3.44 2a55A19 PHE 84 HB3 -0.10 -0.12 0.17 -0.04 3.06 2.97 2a55A19 PHE 84 HD2 -0.10 -0.03 -0.18 -0.04 7.28 6.93 2a55A19 PHE 84 HE2 -0.06 -0.11 0.04 -0.04 7.38 7.21 2a55A19 PHE 84 HZ -0.04 -0.03 0.03 -0.04 7.32 7.25 2a55A19 GLY 85 H -0.71 0.39 0.39 -0.55 8.43 7.95 2a55A19 GLY 85 HA2 -0.56 -0.01 0.44 -0.51 4.01 3.37 2a55A19 GLY 85 HA3 -0.44 0.10 0.77 -0.51 4.01 3.92 2a55A19 SER 86 H -0.25 0.00 0.19 -0.55 8.46 7.85 2a55A19 SER 86 HA -0.09 0.18 1.00 -0.75 4.49 4.83 2a55A19 SER 86 HB2 -0.05 -0.07 0.07 -0.04 3.95 3.86 2a55A19 SER 86 HB3 -0.09 0.14 -0.04 -0.04 3.93 3.90 2a55A19 GLN 87 H -0.03 0.18 0.21 -0.55 8.47 8.28 2a55A19 GLN 87 HA 0.07 0.46 1.02 -0.75 4.36 5.15 2a55A19 GLN 87 HB2 0.02 0.00 -0.07 -0.04 2.15 2.06 2a55A19 GLN 87 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.07 2a55A19 GLN 87 HG2 0.02 -0.01 -0.22 -0.04 2.40 2.14 2a55A19 GLN 87 HG3 0.02 -0.01 -0.08 -0.04 2.39 2.27 2a55A19 GLN 87 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 2a55A19 GLN 87 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 2a55A19 ILE 88 H 0.11 0.48 0.30 -0.55 8.25 8.58 2a55A19 ILE 88 HA -0.07 0.08 1.02 -0.75 4.18 4.46 2a55A19 ILE 88 HB -0.18 0.23 0.10 -0.04 1.89 2.00 2a55A19 ILE 88 HG12 0.51 0.05 0.07 -0.04 1.49 2.08 2a55A19 ILE 88 HG13 0.00 -0.01 0.25 -0.04 1.21 1.41 2a55A19 ILE 88 HG23 0.08 -0.06 -0.10 -0.04 0.93 0.81 2a55A19 ILE 88 HD13 0.12 -0.01 -0.05 -0.04 0.88 0.91 2a55A19 GLU 89 H -0.14 0.06 0.15 -0.55 8.60 8.13 2a55A19 GLU 89 HA -0.10 0.53 0.77 -0.75 4.29 4.74 2a55A19 GLU 89 HB2 -0.06 -0.03 0.09 -0.04 2.09 2.05 2a55A19 GLU 89 HB3 -0.00 0.04 0.26 -0.04 1.99 2.25 2a55A19 GLU 89 HG2 -0.02 -0.03 0.00 -0.04 2.34 2.26 2a55A19 GLU 89 HG3 -0.05 -0.04 0.10 -0.04 2.34 2.31 2a55A19 PHE 90 H 0.09 0.22 0.31 -0.55 8.34 8.40 2a55A19 PHE 90 HA 0.01 0.24 0.95 -0.75 4.62 5.07 2a55A19 PHE 90 HB2 -0.01 -0.07 -0.03 -0.04 3.15 3.00 2a55A19 PHE 90 HB3 -0.01 -0.15 0.10 -0.04 3.06 2.96 2a55A19 PHE 90 HD2 -0.01 -0.05 -0.21 -0.04 7.28 6.97 2a55A19 PHE 90 HE2 -0.04 0.01 -0.22 -0.04 7.38 7.10 2a55A19 PHE 90 HZ -0.16 -0.03 -0.20 -0.04 7.32 6.89 2a55A19 SER 91 H 0.22 0.24 0.20 -0.55 8.46 8.57 2a55A19 SER 91 HA 0.09 0.07 0.62 -0.75 4.49 4.53 2a55A19 SER 91 HB2 0.07 -0.09 -0.01 -0.04 3.95 3.88 2a55A19 SER 91 HB3 0.06 0.04 -0.09 -0.04 3.93 3.90 2a55A19 CYS 92 H 0.08 0.13 0.08 -0.55 8.50 8.24 2a55A19 CYS 92 HA 0.09 0.14 0.86 -0.75 4.58 4.92 2a55A19 CYS 92 HB2 0.02 -0.18 -0.31 -0.04 2.97 2.47 2a55A19 CYS 92 HB3 0.11 0.12 -0.11 -0.04 2.97 3.04 2a55A19 SER 93 H 0.20 0.26 -0.03 -0.55 8.46 8.34 2a55A19 SER 93 HA 0.07 -0.01 0.21 -0.75 4.49 4.01 2a55A19 SER 93 HB2 0.56 0.04 -0.01 -0.04 3.95 4.49 2a55A19 SER 93 HB3 0.07 -0.10 0.04 -0.04 3.93 3.89 2a55A19 GLU 94 H -0.04 0.06 0.11 -0.55 8.60 8.18 2a55A19 GLU 94 HA -0.06 0.08 0.37 -0.75 4.29 3.92 2a55A19 GLU 94 HB2 -0.06 0.02 0.15 -0.04 2.09 2.16 2a55A19 GLU 94 HB3 -0.16 -0.12 0.16 -0.04 1.99 1.84 2a55A19 GLU 94 HG2 -0.14 0.03 -0.19 -0.04 2.34 2.00 2a55A19 GLU 94 HG3 -0.07 0.03 -0.05 -0.04 2.34 2.21 2a55A19 GLY 95 H -0.55 0.02 -0.09 -0.55 8.43 7.27 2a55A19 GLY 95 HA2 -0.20 0.07 0.35 -0.51 4.01 3.72 2a55A19 GLY 95 HA3 -0.51 -0.05 0.30 -0.51 4.01 3.24 2a55A19 PHE 96 H -0.60 0.34 -0.53 -0.55 8.34 7.01 2a55A19 PHE 96 HA 0.13 0.17 0.93 -0.75 4.62 5.09 2a55A19 PHE 96 HB2 -0.04 0.06 -0.23 -0.04 3.15 2.90 2a55A19 PHE 96 HB3 -0.04 -0.09 -0.69 -0.04 3.06 2.21 2a55A19 PHE 96 HD2 -0.04 0.02 -0.19 -0.04 7.28 7.03 2a55A19 PHE 96 HE2 -0.07 -0.02 -0.05 -0.04 7.38 7.19 2a55A19 PHE 96 HZ -0.05 0.00 -0.03 -0.04 7.32 7.20 2a55A19 PHE 97 H 0.51 0.41 0.22 -0.55 8.34 8.93 2a55A19 PHE 97 HA 0.05 0.23 0.89 -0.75 4.62 5.02 2a55A19 PHE 97 HB2 0.02 -0.07 0.15 -0.04 3.15 3.21 2a55A19 PHE 97 HB3 0.02 0.02 0.02 -0.04 3.06 3.08 2a55A19 PHE 97 HD2 0.03 0.07 0.04 -0.04 7.28 7.38 2a55A19 PHE 97 HE2 0.02 -0.00 -0.07 -0.04 7.38 7.28 2a55A19 PHE 97 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.21 2a55A19 LEU 98 H 0.14 0.11 0.19 -0.55 8.37 8.26 2a55A19 LEU 98 HA -0.13 0.13 0.53 -0.75 4.35 4.13 2a55A19 LEU 98 HB2 0.05 -0.06 0.08 -0.04 1.64 1.67 2a55A19 LEU 98 HB3 0.05 -0.01 0.08 -0.04 1.64 1.72 2a55A19 LEU 98 HG 0.07 0.01 -0.13 -0.04 1.64 1.55 2a55A19 LEU 98 HD13 -0.04 0.05 -0.43 -0.04 0.93 0.47 2a55A19 LEU 98 HD23 -0.06 0.01 -0.18 -0.04 0.89 0.62 2a55A19 ILE 99 H -0.21 0.21 0.04 -0.55 8.25 7.75 2a55A19 ILE 99 HA -0.09 -0.02 0.59 -0.75 4.18 3.91 2a55A19 ILE 99 HB -0.20 -0.01 0.20 -0.04 1.89 1.84 2a55A19 ILE 99 HG12 -1.37 0.06 -0.56 -0.04 1.49 -0.41 2a55A19 ILE 99 HG13 -0.63 0.27 -0.16 -0.04 1.21 0.65 2a55A19 ILE 99 HG23 0.01 0.00 0.04 -0.04 0.93 0.94 2a55A19 ILE 99 HD13 -0.61 -0.04 -0.06 -0.04 0.88 0.13 2a55A19 GLY 100 H -0.09 -0.05 0.06 -0.55 8.43 7.80 2a55A19 GLY 100 HA2 -0.15 0.08 0.29 -0.51 4.01 3.72 2a55A19 GLY 100 HA3 -0.11 0.08 0.62 -0.51 4.01 4.09 2a55A19 SER 101 H -0.10 -0.08 0.11 -0.55 8.46 7.85 2a55A19 SER 101 HA -0.05 -0.08 0.44 -0.75 4.49 4.04 2a55A19 SER 101 HB2 -0.21 -0.06 -0.06 -0.04 3.95 3.59 2a55A19 SER 101 HB3 -0.32 0.41 0.22 -0.04 3.93 4.19 2a55A19 THR 102 H 0.03 0.09 0.10 -0.55 8.28 7.95 2a55A19 THR 102 HA 0.19 0.09 0.31 -0.75 4.39 4.23 2a55A19 THR 102 HB 0.09 -0.00 0.17 -0.04 4.32 4.54 2a55A19 THR 102 HG23 0.06 -0.01 0.02 -0.04 1.22 1.25 2a55A19 THR 103 H 0.08 -0.07 -0.73 -0.55 8.28 7.01 2a55A19 THR 103 HA 0.08 0.20 0.81 -0.75 4.39 4.73 2a55A19 THR 103 HB 0.06 -0.04 -0.06 -0.04 4.32 4.25 2a55A19 THR 103 HG23 0.04 -0.02 -0.20 -0.04 1.22 0.99 2a55A19 SER 104 H 0.13 0.01 0.06 -0.55 8.46 8.11 2a55A19 SER 104 HA 0.26 0.08 0.70 -0.75 4.49 4.78 2a55A19 SER 104 HB2 0.21 -0.01 0.18 -0.04 3.95 4.29 2a55A19 SER 104 HB3 -0.07 0.05 0.12 -0.04 3.93 3.99 2a55A19 ARG 105 H 0.33 0.15 0.14 -0.55 8.46 8.53 2a55A19 ARG 105 HA 0.08 0.45 0.96 -0.75 4.34 5.07 2a55A19 ARG 105 HB2 0.09 -0.02 0.03 -0.04 1.90 1.96 2a55A19 ARG 105 HB3 -0.02 0.03 -0.01 -0.04 1.80 1.76 2a55A19 ARG 105 HG2 0.03 0.02 -0.15 -0.04 1.67 1.53 2a55A19 ARG 105 HG3 0.09 -0.07 -0.12 -0.04 1.67 1.53 2a55A19 ARG 105 HD2 0.04 0.01 -0.06 -0.04 3.22 3.17 2a55A19 ARG 105 HD3 -0.01 0.03 -0.07 -0.04 3.22 3.13 2a55A19 CYS 106 H -0.20 0.27 0.29 -0.55 8.50 8.31 2a55A19 CYS 106 HA -0.56 0.14 0.94 -0.75 4.58 4.35 2a55A19 CYS 106 HB2 -0.35 -0.09 0.13 -0.04 2.97 2.61 2a55A19 CYS 106 HB3 -0.28 0.02 -0.02 -0.04 2.97 2.65 2a55A19 GLU 107 H -0.09 0.50 0.32 -0.55 8.60 8.79 2a55A19 GLU 107 HA 0.29 0.19 0.90 -0.75 4.29 4.91 2a55A19 GLU 107 HB2 0.05 -0.02 -0.15 -0.04 2.09 1.93 2a55A19 GLU 107 HB3 0.09 0.03 -0.03 -0.04 1.99 2.04 2a55A19 GLU 107 HG2 0.09 0.05 0.02 -0.04 2.34 2.46 2a55A19 GLU 107 HG3 0.19 -0.27 0.21 -0.04 2.34 2.43 2a55A19 VAL 108 H 0.18 0.26 0.16 -0.55 8.24 8.30 2a55A19 VAL 108 HA 0.01 -0.30 0.96 -0.75 4.13 4.05 2a55A19 VAL 108 HB -0.09 0.03 0.02 -0.04 2.12 2.04 2a55A19 VAL 108 HG13 -0.08 -0.03 -0.59 -0.04 0.97 0.22 2a55A19 VAL 108 HG23 -0.32 0.04 -0.10 -0.04 0.95 0.52 2a55A19 GLN 109 H 0.01 -0.02 -0.17 -0.55 8.47 7.75 2a55A19 GLN 109 HA 0.01 0.12 0.28 -0.75 4.36 4.01 2a55A19 GLN 109 HB2 0.03 0.03 0.18 -0.04 2.15 2.35 2a55A19 GLN 109 HB3 0.04 0.25 0.11 -0.04 2.02 2.37 2a55A19 GLN 109 HG2 0.06 -0.17 -0.53 -0.04 2.40 1.72 2a55A19 GLN 109 HG3 0.05 0.02 -0.19 -0.04 2.39 2.22 2a55A19 GLN 109 HE21 0.08 -0.03 -0.13 -0.04 6.97 6.84 2a55A19 GLN 109 HE22 0.07 0.06 -0.09 -0.04 7.69 7.69 2a55A19 ASP 110 H -0.01 -0.05 -0.11 -0.55 8.40 7.69 2a55A19 ASP 110 HA 0.01 0.20 0.53 -0.75 4.63 4.62 2a55A19 ASP 110 HB2 0.03 0.18 -0.18 -0.04 2.71 2.70 2a55A19 ASP 110 HB3 0.02 0.04 0.05 -0.04 2.70 2.77 2a55A19 ARG 111 H 0.00 0.30 0.11 -0.55 8.46 8.32 2a55A19 ARG 111 HA -0.01 0.23 0.79 -0.75 4.34 4.60 2a55A19 ARG 111 HB2 -0.01 0.06 0.22 -0.04 1.90 2.13 2a55A19 ARG 111 HB3 0.00 0.01 0.10 -0.04 1.80 1.87 2a55A19 ARG 111 HG2 0.01 -0.03 0.16 -0.04 1.67 1.77 2a55A19 ARG 111 HG3 -0.01 0.06 0.11 -0.04 1.67 1.79 2a55A19 ARG 111 HD2 0.02 0.01 0.05 -0.04 3.22 3.25 2a55A19 ARG 111 HD3 0.00 0.02 0.06 -0.04 3.22 3.26 2a55A19 GLY 112 H -0.03 0.19 -0.62 -0.55 8.43 7.43 2a55A19 GLY 112 HA2 -0.06 0.03 0.27 -0.51 4.01 3.74 2a55A19 GLY 112 HA3 -0.05 0.26 0.70 -0.51 4.01 4.41 2a55A19 VAL 113 H -0.03 -0.04 -0.41 -0.55 8.24 7.21 2a55A19 VAL 113 HA -0.05 -0.05 0.61 -0.75 4.13 3.89 2a55A19 VAL 113 HB -0.07 0.12 0.10 -0.04 2.12 2.23 2a55A19 VAL 113 HG13 -0.06 -0.01 -0.47 -0.04 0.97 0.39 2a55A19 VAL 113 HG23 -0.11 0.08 -0.31 -0.04 0.95 0.56 2a55A19 GLY 114 H 0.02 0.60 0.02 -0.55 8.43 8.52 2a55A19 GLY 114 HA2 0.05 0.19 0.90 -0.51 4.01 4.64 2a55A19 GLY 114 HA3 0.06 0.02 0.03 -0.51 4.01 3.61 2a55A19 TRP 115 H 0.23 0.16 0.07 -0.55 7.97 7.89 2a55A19 TRP 115 HA 0.04 0.12 0.80 -0.75 4.62 4.82 2a55A19 TRP 115 HB2 0.02 -0.04 0.07 -0.04 3.23 3.24 2a55A19 TRP 115 HB3 0.01 0.04 -0.12 -0.04 3.23 3.12 2a55A19 TRP 115 HD1 0.01 -0.09 -0.04 -0.04 7.22 7.06 2a55A19 TRP 115 HE1 0.01 0.49 -0.12 -0.04 10.20 10.54 2a55A19 TRP 115 HE3 0.06 -0.30 0.19 -0.04 7.59 7.50 2a55A19 TRP 115 HZ2 0.03 -0.04 -0.11 -0.04 7.44 7.28 2a55A19 TRP 115 HZ3 0.06 -0.18 -0.40 -0.04 7.13 6.56 2a55A19 TRP 115 HH2 0.03 0.06 -0.16 -0.04 7.19 7.08 2a55A19 SER 116 H 0.72 0.39 0.27 -0.55 8.46 9.29 2a55A19 SER 116 HA 0.22 0.03 0.41 -0.75 4.49 4.40 2a55A19 SER 116 HB2 0.41 -0.01 0.24 -0.04 3.95 4.55 2a55A19 SER 116 HB3 0.20 -0.03 0.06 -0.04 3.93 4.12 2a55A19 HIS 117 H 0.39 0.11 -0.06 -0.55 8.41 8.30 2a55A19 HIS 117 HA -0.08 0.09 0.40 -0.75 4.63 4.29 2a55A19 HIS 117 HB2 0.01 0.08 -0.11 -0.04 3.26 3.20 2a55A19 HIS 117 HB3 -0.03 -0.02 0.01 -0.04 3.20 3.12 2a55A19 HIS 117 HD2 -0.05 -0.07 0.04 -0.04 6.97 6.85 2a55A19 HIS 117 HE1 -0.21 -0.09 -0.24 -0.04 7.75 7.16 2a55A19 PRO 118 HA -0.82 0.10 0.59 -0.51 4.44 3.81 2a55A19 PRO 118 HB2 -0.36 -0.21 0.28 -0.04 2.28 1.95 2a55A19 PRO 118 HB3 -0.50 -0.00 0.06 -0.04 2.02 1.54 2a55A19 PRO 118 HG2 -0.44 0.15 0.06 -0.04 2.03 1.75 2a55A19 PRO 118 HG3 -0.31 -0.02 0.05 -0.04 2.03 1.71 2a55A19 PRO 118 HD2 -1.44 0.20 0.05 -0.04 3.68 2.45 2a55A19 PRO 118 HD3 -0.45 0.08 0.10 -0.04 3.65 3.34 2a55A19 LEU 119 H -0.32 0.09 0.12 -0.55 8.37 7.71 2a55A19 LEU 119 HA -0.53 0.02 0.29 -0.75 4.35 3.38 2a55A19 LEU 119 HB2 -0.21 -0.05 0.13 -0.04 1.64 1.47 2a55A19 LEU 119 HB3 -0.22 0.07 -0.07 -0.04 1.64 1.38 2a55A19 LEU 119 HG -0.11 0.05 -0.10 -0.04 1.64 1.44 2a55A19 LEU 119 HD13 -0.14 -0.02 -0.23 -0.04 0.93 0.50 2a55A19 LEU 119 HD23 -0.10 0.00 -0.32 -0.04 0.89 0.43 2a55A19 PRO 120 HA -0.00 0.19 0.57 -0.51 4.44 4.69 2a55A19 PRO 120 HB2 -0.20 -0.38 -0.21 -0.04 2.28 1.46 2a55A19 PRO 120 HB3 -0.24 0.30 -0.12 -0.04 2.02 1.92 2a55A19 PRO 120 HG2 -0.30 -0.04 -0.24 -0.04 2.03 1.42 2a55A19 PRO 120 HG3 -0.60 0.02 -0.15 -0.04 2.03 1.25 2a55A19 PRO 120 HD2 -0.44 0.01 -0.06 -0.04 3.68 3.16 2a55A19 PRO 120 HD3 -1.23 0.19 0.05 -0.04 3.65 2.62 2a55A19 GLN 121 H -0.17 0.07 -0.07 -0.55 8.47 7.75 2a55A19 GLN 121 HA -0.14 0.13 0.84 -0.75 4.36 4.43 2a55A19 GLN 121 HB2 -0.10 0.02 -0.06 -0.04 2.15 1.97 2a55A19 GLN 121 HB3 -0.16 0.02 0.22 -0.04 2.02 2.06 2a55A19 GLN 121 HG2 -0.13 -0.04 -0.26 -0.04 2.40 1.94 2a55A19 GLN 121 HG3 -0.09 0.02 -0.00 -0.04 2.39 2.27 2a55A19 GLN 121 HE21 -0.10 -0.02 -0.09 -0.04 6.97 6.72 2a55A19 GLN 121 HE22 -0.03 -0.03 -0.05 -0.04 7.69 7.54 2a55A19 CYS 122 H -0.17 0.20 0.01 -0.55 8.50 7.99 2a55A19 CYS 122 HA -0.19 0.32 0.91 -0.75 4.58 4.86 2a55A19 CYS 122 HB2 -0.18 0.03 0.05 -0.04 2.97 2.83 2a55A19 CYS 122 HB3 -0.26 -0.05 0.01 -0.04 2.97 2.64 2a55A19 GLU 123 H -0.23 0.43 0.17 -0.55 8.60 8.42 2a55A19 GLU 123 HA -0.05 0.11 0.87 -0.75 4.29 4.46 2a55A19 GLU 123 HB2 -0.02 0.03 -0.01 -0.04 2.09 2.05 2a55A19 GLU 123 HB3 0.07 0.02 0.00 -0.04 1.99 2.05 2a55A19 GLU 123 HG2 -0.13 -0.04 -0.45 -0.04 2.34 1.68 2a55A19 GLU 123 HG3 -0.02 0.00 -0.11 -0.04 2.34 2.16 2a55A19 ILE 124 H 0.14 0.09 0.05 -0.55 8.25 7.99 2a55A19 ILE 124 HA 0.37 0.22 0.32 -0.75 4.18 4.34 2a55A19 ILE 124 HB 0.41 0.03 -0.05 -0.04 1.89 2.24 2a55A19 ILE 124 HG12 0.12 -0.22 0.02 -0.04 1.49 1.36 2a55A19 ILE 124 HG13 0.05 0.08 -0.01 -0.04 1.21 1.29 2a55A19 ILE 124 HG23 0.17 0.02 -0.42 -0.04 0.93 0.66 2a55A19 ILE 124 HD13 0.16 0.03 0.05 -0.04 0.88 1.08 2a55A19 LEU 125 H 0.10 0.60 0.32 -0.55 8.37 8.85 2a55A19 LEU 125 HA 0.07 0.13 0.55 -0.75 4.35 4.35 2a55A19 LEU 125 HB2 0.00 -0.04 0.14 -0.04 1.64 1.70 2a55A19 LEU 125 HB3 -0.04 -0.03 0.21 -0.04 1.64 1.73 2a55A19 LEU 125 HG 0.09 0.24 0.11 -0.04 1.64 2.04 2a55A19 LEU 125 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.85 2a55A19 LEU 125 HD23 -0.23 -0.01 0.00 -0.04 0.89 0.61 2a55A19 GLU 126 H 0.13 -0.07 -0.78 -0.55 8.60 7.32 2a55A19 GLU 126 HA 0.08 0.21 0.80 -0.75 4.29 4.63 2a55A19 GLU 126 HB2 0.10 -0.12 0.14 -0.04 2.09 2.18 2a55A19 GLU 126 HB3 0.09 0.03 0.06 -0.04 1.99 2.12 2a55A19 GLU 126 HG2 0.03 0.10 -0.04 -0.04 2.34 2.40 2a55A19 GLU 126 HG3 0.04 -0.08 -0.46 -0.04 2.34 1.80 2a55A19 HIS 127 H 0.18 0.20 0.14 -0.55 8.41 8.38 2a55A19 HIS 127 HA 0.11 0.17 0.65 -0.75 4.63 4.81 2a55A19 HIS 127 HB2 0.06 0.12 -0.17 -0.04 3.26 3.24 2a55A19 HIS 127 HB3 0.07 -0.04 -0.04 -0.04 3.20 3.15 2a55A19 HIS 127 HD2 0.05 0.06 0.05 -0.04 6.97 7.09 2a55A19 HIS 127 HE1 0.06 -0.03 -0.15 -0.04 7.75 7.59 2a55A19 HIS 128 H -0.54 0.29 0.14 -0.55 8.41 7.75 2a55A19 HIS 128 HA -0.06 0.10 0.75 -0.75 4.63 4.67 2a55A19 HIS 128 HB2 0.05 -0.01 -0.15 -0.04 3.26 3.12 2a55A19 HIS 128 HB3 -0.07 0.00 0.00 -0.04 3.20 3.09 2a55A19 HIS 128 HD2 0.13 -0.03 0.09 -0.04 6.97 7.11 2a55A19 HIS 128 HE1 -0.03 -0.05 -0.01 -0.04 7.75 7.61 2a55A19 HIS 129 H -0.39 0.14 0.13 -0.55 8.41 7.74 2a55A19 HIS 129 HA -0.27 0.12 0.75 -0.75 4.63 4.47 2a55A19 HIS 129 HB2 -0.11 -0.01 0.04 -0.04 3.26 3.14 2a55A19 HIS 129 HB3 -0.35 -0.01 0.06 -0.04 3.20 2.86 2a55A19 HIS 129 HD2 -0.02 -0.01 0.04 -0.04 6.97 6.93 2a55A19 HIS 129 HE1 -0.07 -0.06 0.03 -0.04 7.75 7.60 2a55A19 HIS 130 H -0.64 0.12 0.17 -0.55 8.41 7.51 2a55A19 HIS 130 HA -0.29 0.09 0.56 -0.75 4.63 4.24 2a55A19 HIS 130 HB2 -0.23 0.02 0.09 -0.04 3.26 3.11 2a55A19 HIS 130 HB3 -0.34 -0.03 0.08 -0.04 3.20 2.87 2a55A19 HIS 130 HD2 -0.04 -0.11 -0.52 -0.04 6.97 6.25 2a55A19 HIS 130 HE1 -0.02 -0.00 0.00 -0.04 7.75 7.69 2a55A19 HIS 131 H -0.41 0.18 0.18 -0.55 8.41 7.82 2a55A19 HIS 131 HA 0.03 0.11 0.85 -0.75 4.63 4.87 2a55A19 HIS 131 HB2 -0.11 0.02 0.12 -0.04 3.26 3.25 2a55A19 HIS 131 HB3 -0.02 -0.00 0.01 -0.04 3.20 3.14 2a55A19 HIS 131 HD2 0.06 -0.02 -0.03 -0.04 6.97 6.94 2a55A19 HIS 131 HE1 0.09 -0.04 0.01 -0.04 7.75 7.77 2a55A19 HIS 132 H 0.21 0.12 0.06 -0.55 8.41 8.25 2a55A19 HIS 132 HA 0.09 0.25 0.68 -0.75 4.63 4.90 2a55A19 HIS 132 HB2 0.09 0.03 -0.06 -0.04 3.26 3.28 2a55A19 HIS 132 HB3 0.07 0.00 0.08 -0.04 3.20 3.30 2a55A19 HIS 132 HD2 0.06 0.03 0.01 -0.04 6.97 7.02 2a55A19 HIS 132 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73